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Compound Detail

CHEMBL211471

NEOSTIGMINE METHYLSULFATE
💊 Approved Drug
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💊 Approved Drug
CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.COS(=O)(=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL211471
Name NEOSTIGMINE METHYLSULFATE
Phase Approved
Structure Type MOL
InChI Key OSZNNLWOYWAHSS-UHFFFAOYSA-M
Therapeutic ✓ Yes
Parent Compound CHEMBL278020
Active Moiety CHEMBL278020

Known Names

Bloxiverz Intrastigmina Neostigmine methyl sulfate Neostigmine methylsulfate Neostigmine methylsulfate component of prevduo Neostigmine methylsulphate Neostigmine metilsulfate Neostigmini metilsulfas NSC-93753 Robinul-neostig Syntostigmin
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
11
Known Names
2
Indications
1
Mechanisms

Molecular Properties

223.3
MW (Da)
1.94
ALogP
2
HBA
0
HBD
29.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2013
Availability Prescription
Chirality Achiral

Routes of Administration

Parenteral
USAN Stem -stigmine

Extended Properties

Molecular Formula C13H22N2O6S
MW 334.39
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.26

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Acetylcholinesterase inhibitor INHIBITOR Acetylcholinesterase ✓ ✓

Indications

Myasthenia Gravis Snoring

Activity Summary

IC50 8 meas. best 7.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 7.73 6.4233 18.8 3
Acetylcholinesterase
CHEMBL3199
 IC50 7.43 7.43 37.5 1
Cholinesterase
CHEMBL1914
 IC50 7.22 7.22 60.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 5.22 4.805 6000.0 2
Cholinesterase
CHEMBL5763
 IC50 4.03 4.03 92700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 18.8 nM 7.73 Inhibition of human whole RBC AChE pretreated for 30 mins by Ellman technique 20627738
Acetylcholinesterase IC50 = 37.5 nM 7.43 Inhibition of rat brain homogenate AchE 16735118
Acetylcholinesterase IC50 = 42.1 nM 7.38 Inhibition of human serum AchE 16735118
Cholinesterase IC50 = 60.0 nM 7.22 Inhibition of human plasma BChE pretreated for 30 mins by Ellman technique 20627738
Acetylcholinesterase IC50 = 6000.0 nM 5.22 Inhibition of electrical eel AChE using acetylthiocholine chloride as substrate ... 34910498
Acetylcholinesterase IC50 = 41100.0 nM 4.39 Inhibition of electric eel AchE 16735118
Acetylcholinesterase IC50 = 69100.0 nM 4.16 Inhibition of acetylcholine esterase (unknown origin) using acetylthiocholine as... 23603045
Cholinesterase IC50 = 92700.0 nM 4.03 Inhibition of horse serum BChE incubated for 5 mins by DTNB reagent based Ellman... 34910498

Literature References

PubMed DOI Target Context # Activities
16735118 10.1016/j.bmcl.2006.05.030 Acetylcholinesterase 3
20557099 10.1021/jm100499s Lysosomal acid lipase/cholesteryl ester hydrolase 1
20627738 10.1016/j.bmc.2010.05.022 Acetylcholinesterase 1
20627738 10.1016/j.bmc.2010.05.022 Cholinesterase 1
20627738 10.1016/j.bmc.2010.05.022 Cholinesterases; ACHE & BCHE 1
23603045 10.1016/j.ejmech.2013.01.060 Acetylcholinesterase 1
27377327 10.1016/j.bmcl.2016.06.070 Mus musculus 1
34910498 10.1021/acs.jnatprod.1c00980 Acetylcholinesterase 1
34910498 10.1021/acs.jnatprod.1c00980 Cholinesterase 1

Data from ChEMBL 36 via Core Engine